Open Access
Open access
Chemical Science

A review of large language models and autonomous agents in chemistry

Mayk Caldas Ramos 1, 2
, 
C.J. Collison 3
, 
A D White 1, 2
1
 
FutureHouse Inc., San Francisco, CA, USA | 
2
 
3
 
School of Chemistry and Materials Science, Rochester Institute of Technology, Rochester, NY, USA | 
Publication type: Journal Article
Publication date: 2025-01-01
Journal: Chemical Science
scimago Q1
wos Q1
SJR: 2.333
CiteScore: 14.4
Impact factor: 7.6
ISSN: 20416520, 20416539
Abstract

This review examines the roles of large language models (LLMs) and autonomous agents in chemistry, exploring advancements in molecule design, property prediction, and synthesis automation.

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